2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H97NO8P+ — CID 138229154

IUPAC2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h17,19,22-23,48H,6-16,18,20-21,24-47H2,1-5H3/p+1/b19-17-,23-22-
InChIKeyONZAOACMURHIRV-INUOOHOSSA-O
MW871.30 g/mol
LogP14.70
Rot. Bonds46

About 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138229154) has the molecular formula C50H97NO8P+ and a molecular weight of 871.30 g/mol. Its IUPAC name is 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138229154
Molecular FormulaC50H97NO8P+
Molecular Weight871.30 g/mol
Exact Mass870.69
IUPAC Name2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h17,19,22-23,48H,6-16,18,20-21,24-47H2,1-5H3/p+1/b19-17-,23-22-
InChIKeyONZAOACMURHIRV-INUOOHOSSA-O
XLogP14.70
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.30
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923522
2-[[(2R)-3-dodecanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782514
2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134718577
2-[[(2R)-3-decanoyloxy-2-[(E)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754122
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138215478
2-[[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138305184
2-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313343
2-[hydroxy-[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922996
2-[[(2S)-3-[(E)-docos-13-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134785631
2-[[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138212479
2-[[(2S)-3-henicosanoyloxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741199
2-[[(2R)-2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54282614

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138229154) is 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.
What is the InChIKey of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ONZAOACMURHIRV-INUOOHOSSA-O. The full InChI is InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h17,19,22-23,48H,6-16,18,20-21,24-47H2,1-5H3/p+1/b19-17-,23-22-.
What are the key properties of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 871.30 g/mol, XLogP of 14.70, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).